[2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate

C21H26F2N4O4 — CID 135371941

IUPAC[2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate
SMILESCCc1nn(CCCN2CCOCC2)c(N)c1C(=O)OCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H26F2N4O4/c1-2-17-19(20(24)27(25-17)7-3-6-26-8-10-30-11-9-26)21(29)31-13-18(28)15-5-4-14(22)12-16(15)23/h4-5,12H,2-3,6-11,13,24H2,1H3
InChIKeyJDIFQAMHPONHLS-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.07
Rot. Bonds9

About [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate

[2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate (PubChem CID 135371941) has the molecular formula C21H26F2N4O4 and a molecular weight of 436.46 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate
PubChem CID135371941
Molecular FormulaC21H26F2N4O4
Molecular Weight436.46 g/mol
Exact Mass436.19
IUPAC Name[2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate
SMILESCCc1nn(CCCN2CCOCC2)c(N)c1C(=O)OCC(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H26F2N4O4/c1-2-17-19(20(24)27(25-17)7-3-6-26-8-10-30-11-9-26)21(29)31-13-18(28)15-5-4-14(22)12-16(15)23/h4-5,12H,2-3,6-11,13,24H2,1H3
InChIKeyJDIFQAMHPONHLS-UHFFFAOYSA-N
XLogP2.07
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
tert-butyl 4-[[(E)-(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 44399612
benzyl 4-(5-amino-4-carbamoyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 59843238
[2-[5-[(2,2-Dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 135370771
[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
CID 135370777
[2-(2-Fluoro-4-methoxyphenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate
CID 135370786
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-methyl-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxylate
CID 135370788
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370810
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methoxyethyl)-3-methylpyrazole-4-carboxylate
CID 135370821
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-ethylpyrazole-4-carboxylate
CID 135370851
[2-(2-Chlorophenyl)-2-oxoethyl] 5-amino-1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370864
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate
CID 135370865

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate (CID 135371941) is [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate is CCc1nn(CCCN2CCOCC2)c(N)c1C(=O)OCC(=O)c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate?
The InChIKey is JDIFQAMHPONHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O4/c1-2-17-19(20(24)27(25-17)7-3-6-26-8-10-30-11-9-26)21(29)31-13-18(28)15-5-4-14(22)12-16(15)23/h4-5,12H,2-3,6-11,13,24H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate?
[2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(3-morpholin-4-ylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135371941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).